Abstract
AbstractA framework to self‐consistently combine a classical equation of state (EoS) and a molecular force field to model polymers and polymer mixtures is presented. The statistical associating fluid theory (SAFT‐ Mie) model is used to correlate the thermophysical properties of oligomers and generate robust and transferrable coarse‐grained (CG) molecular parameters which can be used both in particle based molecular simulations and in equations of state (EoS) calculations. Examples are provided for polyethylene, polypropylene, polyisobutylene atactic polystyrene, 1,4‐cis‐butadiene, polyisoprene, their blends and mixtures with low molecular weight solvents. Different types of liquid–liquid phase behavior are quantitatively captured both by the EoS and by direct molecular dynamics simulations. The use of CG models following this top‐down approach extends the time and length scales accessible to molecular simulation while retaining quantitative accuracy as compared to experimental results.
Highlights
A second major challenge in molecular simulation of polymers is knowing a priori the regions ofmiscibility that can be of in-Mixtures of polymer blends and solvents are known to exhibit a terest to study in greater detail
This study showed promising results in terms of modeling polymers with SAFT-γ Mie equations of state (EoS), it was not possible to determine the extent to which the polystyrene molecular model presented in that study could be described by the EoS
Once the intramolecular potential parameters were fitted using atomistic simulation, systems containing polymer melts composed of 500 CG monomer units were simulated for a range of temperatures and pressure to compare the densities to the predictions of the EoS
Summary
A second major challenge in molecular simulation of polymers is knowing a priori the regions of (im)miscibility that can be of in-. Mixtures of polymer blends and solvents are known to exhibit a terest to study in greater detail. Different polymer mixtures units) or product design and enhancement[5,6] (paint, coating, exhibit these liquid–liquid phase splits with temperature (or presadhesives, etc). Molecular simulation of the modeling of these asymmetric mixtures. Thermodynamic such diverse phase behavior remains a challenge in models,[5] such as equations of state (EoS) and activity models the regions close to the critical solution points, where observation are commonly used to estimate macroscopic phase behavior of of such phases requires very large systems
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